Tom Ichibha
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View article: Metal-Reduction-Triggered Red Luminescence Quenching in Eu<sup>3+</sup>-Doped Bi<sub>2</sub>MoO<sub>6</sub> Nanophosphors for H<sub>2</sub>S Gas Detection
Metal-Reduction-Triggered Red Luminescence Quenching in Eu<sup>3+</sup>-Doped Bi<sub>2</sub>MoO<sub>6</sub> Nanophosphors for H<sub>2</sub>S Gas Detection Open
View article: Local Pseudopotential Unlocks the True Potential of Neural Network-based Quantum Monte Carlo
Local Pseudopotential Unlocks the True Potential of Neural Network-based Quantum Monte Carlo Open
Neural Network-based Quantum Monte Carlo (NNQMC), an emerging method for solving many-body quantum systems with high accuracy, has been limitedly applied to small systems due to demanding computation requirements. In this work, we introduc…
View article: Density functional theory insights into NO gas sensing of Ti-doped ZnO monolayer with oxygen vacancy
Density functional theory insights into NO gas sensing of Ti-doped ZnO monolayer with oxygen vacancy Open
The objective of this study was to investigate the adsorption of NO gas molecules on both pure and Ti-doped defective ZnO monolayers, along with their potential application as NO gas sensors, using first-principles density functional theor…
View article: Electronic transport properties of titanium nitride grown by molecular beam epitaxy
Electronic transport properties of titanium nitride grown by molecular beam epitaxy Open
This study investigates the molecular beam epitaxial (MBE) growth of titanium nitride (TiN) thin films, achieving a high residual resistivity ratio (RRR) of 15.8. We observed a strong correlation between growth temperature and crystalline …
View article: Ab initio screening for BCS-type superconductivity in ThCr$_2$Si$_2$-type compounds
Ab initio screening for BCS-type superconductivity in ThCr$_2$Si$_2$-type compounds Open
In this study, we applied ab initio $T_\mathrm{c}$ calculations to compounds with the ThCr$_2$Si$_2$-type structure to search for BCS superconductor candidates. From the 1883 compounds registered in the Inorganic Crystal Structure Database…
View article: Solid-liquid phase boundary of oxide solid solutions using neural network potentials
Solid-liquid phase boundary of oxide solid solutions using neural network potentials Open
View article: Computational study of the structural, mechanical, electronic, optical and thermal properties of BaLiX (X =P, As, Sb) perovskites
Computational study of the structural, mechanical, electronic, optical and thermal properties of BaLiX (X =P, As, Sb) perovskites Open
This study explores the structural, optical, mechanical, electronic, and thermal characteristics of ionic semiconductor compounds BaLiX (X = P, As, Sb) using Density Functional Theory (DFT). A comprehensive analysis of BaLiX (X = P, As, Sb…
View article: Predictions of delafossite-hosted honeycomb and kagome phases
Predictions of delafossite-hosted honeycomb and kagome phases Open
Delafossites (ABO 2 ) are a class of layered materials with triangular A and B sub-lattices. Via high-throughput ab initio calculations over a wide range of delafossites, we identify delafossites that preferentially admit guest species in …
View article: Solid-Liquid Phase Boundary of Oxide Solid Solutions Using Neural Network Potentials
Solid-Liquid Phase Boundary of Oxide Solid Solutions Using Neural Network Potentials Open
View article: Locality error free effective core potentials for 3<i>d</i> transition metal elements developed for the diffusion Monte Carlo method
Locality error free effective core potentials for 3<i>d</i> transition metal elements developed for the diffusion Monte Carlo method Open
Pseudopotential locality errors have hampered the applications of the diffusion Monte Carlo (DMC) method in materials containing transition metals, in particular oxides. We have developed locality error free effective core potentials, pseu…
View article: Locality Error Free Effective Core Potentials for 3d Transition Metal Elements Developed for the Diffusion Monte Carlo Method
Locality Error Free Effective Core Potentials for 3d Transition Metal Elements Developed for the Diffusion Monte Carlo Method Open
Pseudopotential locality errors have hampered the applications of the diffusion Monte Carlo (DMC) method in materials containing transition metals, in particular oxides. We have developed locality error free effective core potentials, pseu…
View article: CSD 2159897: Experimental Crystal Structure Determination
CSD 2159897: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: Classification, Identification, and Prediction of Crystal Structures Using Data Science
Classification, Identification, and Prediction of Crystal Structures Using Data Science Open
Three cases in our recent activities are presented, each of those is motivated through collaborations with experimental groups and industry. The topics include the implementation of a modern algorithm that efficiently generates crystal str…
View article: Existence of La-site antisite defects in $$\hbox{LaMO}_3$$ ($$\hbox{M} = \hbox{Mn}$$, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo
Existence of La-site antisite defects in $$\hbox{LaMO}_3$$ ($$\hbox{M} = \hbox{Mn}$$, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo Open
View article: Thermodynamic Understanding of Impurity Phase Segregation in a PdCrO<sub>2</sub>/CuCrO<sub>2</sub> Heterostructure
Thermodynamic Understanding of Impurity Phase Segregation in a PdCrO<sub>2</sub>/CuCrO<sub>2</sub> Heterostructure Open
PdCrO 2 films are synthesized on CuCrO 2 buffer layers on Al 2 O 3 substrates. This synthesis is accompanied by impurity phase segregation, which hampers the synthesis of high quality PdCrO 2 films. Potential causes ofth impurity phase seg…
View article: Control of Impurity Phase Segregation in a PdCrO$_2$/CuCrO$_2$ Heterostructure
Control of Impurity Phase Segregation in a PdCrO$_2$/CuCrO$_2$ Heterostructure Open
PdCrO$_2$ films are synthesized on CuCrO$_2$ buffer layers on Al$_2$O$_3$ substrates. This synthesis is accompanied by impurity phase segregation, which hampers the synthesis of high quality PdCrO$_2$ films. The potential causes of impurit…
View article: Ca Substitution Effects on Structure Transformation and Physical Properties of (Eu,Ca)Feas 2 Co-Doped with La and Co
Ca Substitution Effects on Structure Transformation and Physical Properties of (Eu,Ca)Feas 2 Co-Doped with La and Co Open
View article: Single Crystal Growth and Physical Properties of La, Co Doped (Eu,Ca)Feas2
Single Crystal Growth and Physical Properties of La, Co Doped (Eu,Ca)Feas2 Open
View article: CSD 2159898: Experimental Crystal Structure Determination
CSD 2159898: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: CSD 2159899: Experimental Crystal Structure Determination
CSD 2159899: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: CSD 2191023: Experimental Crystal Structure Determination
CSD 2191023: Experimental Crystal Structure Determination Open
An entry from the Inorganic Crystal Structure Database, the world’s repository for inorganic crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely availabl…
View article: Making the most of data: Quantum Monte Carlo postanalysis revisited
Making the most of data: Quantum Monte Carlo postanalysis revisited Open
In quantum Monte Carlo (QMC) methods, energy estimators are calculated as (functions of) statistical averages of quantities sampled during a calculation. Associated statistical errors of these averages are often estimated. This error estim…
View article: Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs
Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs Open
Although boron nitride (BN) is a well-known compound widely used for engineering and scientific purposes, the phase stability of its polymorphs, one of its most fundamental properties, is still under debate. The ab initio determination of …
View article: Diffusion Monte Carlo evaluation of disiloxane linearisation barrier
Diffusion Monte Carlo evaluation of disiloxane linearisation barrier Open
This work investigates the linearisation barrier of disiloxane using the fixed node diffusion Monte Carlo (FNDMC) method. The basis-set independence of FNDMC relative to other theoretical methods is valuable in studying Si–O–Si bonds.
View article: Anionic ordering in Pb<sub>2</sub>Ti<sub>4</sub>O<sub>9</sub>F<sub>2</sub> revisited by nuclear magnetic resonance and density functional theory
Anionic ordering in Pb<sub>2</sub>Ti<sub>4</sub>O<sub>9</sub>F<sub>2</sub> revisited by nuclear magnetic resonance and density functional theory Open
A combination of 19 F magic angle spinning (MAS) nuclear magnetic resonance (NMR) and density functional theory (DFT) were used to study the ordering of F atoms in Pb 2 Ti 4 O 9 F 2 .
View article: Candidate structure for the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:math>-PRE phase of solid hydrogen
Candidate structure for the -PRE phase of solid hydrogen Open
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still being debated due to the difficulty o…
View article: A New Candidate Structure of the H$_2$-PRE Phase of Solid Hydrogen
A New Candidate Structure of the H$_2$-PRE Phase of Solid Hydrogen Open
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still been debated due to the difficulty of…
View article: Candidate structure for the H$_2$-PRE phase of solid hydrogen
Candidate structure for the H$_2$-PRE phase of solid hydrogen Open
Experimental progress finally reached the metallic solid hydrogen phase, which was predicted by Wigner and Huntington over 80 years ago. However, the different structures in the phase diagram are still been debated due to the difficulty of…
View article: O/F anion order in Pb$_2$Ti$_4$O$_9$F$_2$ stabilized by the 6$s^2$ lone pair electrons of Pb$^{2+}$
O/F anion order in Pb$_2$Ti$_4$O$_9$F$_2$ stabilized by the 6$s^2$ lone pair electrons of Pb$^{2+}$ Open
Understanding the mechanisms of anionic ordering in mixed anion compounds is a crucial factor for designing their structural and functional properties. Some oxyfluorides are known to exhibit the F$^{-}$ ordering. The ordering is accompanie…
View article: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>CrI</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math> revisited with a many-body <i>ab initio</i> theoretical approach
revisited with a many-body <i>ab initio</i> theoretical approach Open
CrI3 has recently been shown to exhibit low-dimensional, long-range magnetic ordering from few layers to single layers of CrI3. The properties of CrI3 bulk and few layered systems are uniquely defined by a …